methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate

C27H35N3O7 — CID 59066546

IUPACmethyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate
SMILESCOC(=O)CCCOc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C27H35N3O7/c1-35-27(32)7-5-17-37-25-20-22(28-26(31)19-21-8-11-23(12-9-21)30(33)34)10-13-24(25)36-18-6-16-29-14-3-2-4-15-29/h8-13,20H,2-7,14-19H2,1H3,(H,28,31)
InChIKeyQIKASEIBGUQMSO-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.36
Rot. Bonds14

About methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate

methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate (PubChem CID 59066546) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate
PubChem CID59066546
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Namemethyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate
SMILESCOC(=O)CCCOc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C27H35N3O7/c1-35-27(32)7-5-17-37-25-20-22(28-26(31)19-21-8-11-23(12-9-21)30(33)34)10-13-24(25)36-18-6-16-29-14-3-2-4-15-29/h8-13,20H,2-7,14-19H2,1H3,(H,28,31)
InChIKeyQIKASEIBGUQMSO-UHFFFAOYSA-N
XLogP4.36
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-[[2-[4-(hydroxyamino)phenyl]acetyl]amino]-2-(3-pyrrolidin-1-ylpropoxy)phenoxy]butanoate
CID 142076360
2-(4-nitrophenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]acetamide
CID 34454824
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 109033634
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
N-(3,4-dimethylphenyl)-2-(4-nitrophenyl)acetamide
CID 4536667
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-nitrophenyl)acetamide
CID 9398234

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate?
The IUPAC name of methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate (CID 59066546) is methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate?
The canonical SMILES for methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate is COC(=O)CCCOc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)ccc1OCCCN1CCCCC1.
What is the InChIKey of methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate?
The InChIKey is QIKASEIBGUQMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-35-27(32)7-5-17-37-25-20-22(28-26(31)19-21-8-11-23(12-9-21)30(33)34)10-13-24(25)36-18-6-16-29-14-3-2-4-15-29/h8-13,20H,2-7,14-19H2,1H3,(H,28,31).
What are the key properties of methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate?
methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate has a molecular weight of 513.59 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[2-(4-nitrophenyl)acetyl]amino]-2-(3-piperidin-1-ylpropoxy)phenoxy]butanoate is sourced from PubChem (CID 59066546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).